1-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}azocane

• ChemBase编号: 473692
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: C(=O)(N1CCCCCCC1)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C1CCCC1)N1CCCCCCC1
• InChI: InChI=1S/C24H36N2O2/c27-24(26-15-6-2-1-3-7-16-26)20-9-8-12-23(19-20)28-22-13-17-25(18-14-22)21-10-4-5-11-21/h8-9,12,19,21-22H,1-7,10-11,13-18H2
• InChIKey: HKSZASQBLRBSTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}azocane
• IUPAC传统名: 1-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}azocane
• 别名: 1-{3-[(1-cyclopentyl-4-piperidinyl)oxy]benzoyl}azocane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8520094
• LogD (pH = 7.4): 2.1448712
• Log P: 4.2345786
• 摩尔折射率: 114.6013 cm^3
• 极化性: 44.48808 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4